Final Magnetic Moment2.159 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.647 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + V3O5 + V2O3 + LiF |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 217.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 201.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 90.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 279.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 217.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 271.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 281.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 279.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 266.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 271.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 281.8 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 154.7 |
BN (mp-984) | <1 0 1> | <1 -1 -1> | 160.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 279.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 279.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 0> | 154.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 279.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 217.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 279.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 341.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 341.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 217.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 155.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 -1 0> | 154.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(NiO2)2 (mvc-12644) | 0.6175 | 0.229 | 3 |
Li4(FeO2)9 (mp-771396) | 0.6127 | 0.113 | 3 |
Ti2N2O (mp-776387) | 0.5635 | 0.074 | 3 |
Zr2N2O (mp-776201) | 0.5933 | 0.094 | 3 |
Li9Co13O28 (mp-762605) | 0.5689 | 0.034 | 3 |
Li3V2(O2F)2 (mp-764785) | 0.1040 | 0.207 | 4 |
Li3V2(O2F)2 (mp-764797) | 0.1052 | 0.080 | 4 |
Li3V2(O2F)2 (mp-764757) | 0.2464 | 0.075 | 4 |
Li3V2(O2F)2 (mp-763333) | 0.1865 | 0.091 | 4 |
Li3V2(O2F)2 (mp-763501) | 0.0726 | 0.191 | 4 |
In6S7 (mp-555853) | 0.7174 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5578 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.5988 | 0.092 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.5510 | 0.085 | 5 |
Li4TiV4Cr4O18 (mp-767927) | 0.6092 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.5759 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.3151 eV |
Corrected Energy-302.5567 eV
-302.5567 eV = -277.8640 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)